[2-(4-fluorophenyl)pyrrolidin-1-yl]-[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone

C22H16F4N4OS — CID 20895676

IUPAC[2-(4-fluorophenyl)pyrrolidin-1-yl]-[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone
SMILESO=C(c1cnn2c(C(F)(F)F)cc(-c3cccs3)nc12)N1CCCC1c1ccc(F)cc1
InChIInChI=1S/C22H16F4N4OS/c23-14-7-5-13(6-8-14)17-3-1-9-29(17)21(31)15-12-27-30-19(22(24,25)26)11-16(28-20(15)30)18-4-2-10-32-18/h2,4-8,10-12,17H,1,3,9H2
InChIKeyPNTPZCBAHIPFJY-UHFFFAOYSA-N
MW460.46 g/mol
LogP5.59
Rot. Bonds3

About [2-(4-fluorophenyl)pyrrolidin-1-yl]-[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone

[2-(4-fluorophenyl)pyrrolidin-1-yl]-[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone (PubChem CID 20895676) has the molecular formula C22H16F4N4OS and a molecular weight of 460.46 g/mol. Its IUPAC name is [2-(4-fluorophenyl)pyrrolidin-1-yl]-[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone.

Molecular Properties

Compound Name[2-(4-fluorophenyl)pyrrolidin-1-yl]-[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone
PubChem CID20895676
Molecular FormulaC22H16F4N4OS
Molecular Weight460.46 g/mol
Exact Mass460.10
IUPAC Name[2-(4-fluorophenyl)pyrrolidin-1-yl]-[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone
SMILESO=C(c1cnn2c(C(F)(F)F)cc(-c3cccs3)nc12)N1CCCC1c1ccc(F)cc1
InChIInChI=1S/C22H16F4N4OS/c23-14-7-5-13(6-8-14)17-3-1-9-29(17)21(31)15-12-27-30-19(22(24,25)26)11-16(28-20(15)30)18-4-2-10-32-18/h2,4-8,10-12,17H,1,3,9H2
InChIKeyPNTPZCBAHIPFJY-UHFFFAOYSA-N
XLogP5.59
TPSA50.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.46
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-(4-fluorophenyl)pyrrolidin-1-yl]-[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone?
The IUPAC name of [2-(4-fluorophenyl)pyrrolidin-1-yl]-[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone (CID 20895676) is [2-(4-fluorophenyl)pyrrolidin-1-yl]-[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone.
What is the SMILES notation for [2-(4-fluorophenyl)pyrrolidin-1-yl]-[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone?
The canonical SMILES for [2-(4-fluorophenyl)pyrrolidin-1-yl]-[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone is O=C(c1cnn2c(C(F)(F)F)cc(-c3cccs3)nc12)N1CCCC1c1ccc(F)cc1.
What is the InChIKey of [2-(4-fluorophenyl)pyrrolidin-1-yl]-[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone?
The InChIKey is PNTPZCBAHIPFJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F4N4OS/c23-14-7-5-13(6-8-14)17-3-1-9-29(17)21(31)15-12-27-30-19(22(24,25)26)11-16(28-20(15)30)18-4-2-10-32-18/h2,4-8,10-12,17H,1,3,9H2.
What are the key properties of [2-(4-fluorophenyl)pyrrolidin-1-yl]-[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone?
[2-(4-fluorophenyl)pyrrolidin-1-yl]-[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone has a molecular weight of 460.46 g/mol, XLogP of 5.59, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-fluorophenyl)pyrrolidin-1-yl]-[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone is sourced from PubChem (CID 20895676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).